tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

C17H21ClFN5O2 — CID 154990616

IUPACtert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H21ClFN5O2/c1-10-8-23(16(25)26-17(2,3)4)5-6-24(10)15-11-7-20-14(18)12(19)13(11)21-9-22-15/h7,9-10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyPTHIVRKJXAHOHK-SNVBAGLBSA-N
MW381.84 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 154990616) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID154990616
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Nametert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H21ClFN5O2/c1-10-8-23(16(25)26-17(2,3)4)5-6-24(10)15-11-7-20-14(18)12(19)13(11)21-9-22-15/h7,9-10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyPTHIVRKJXAHOHK-SNVBAGLBSA-N
XLogP3.26
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 154990616) is tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)c(Cl)ncc12.
What is the InChIKey of tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is PTHIVRKJXAHOHK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-10-8-23(16(25)26-17(2,3)4)5-6-24(10)15-11-7-20-14(18)12(19)13(11)21-9-22-15/h7,9-10H,5-6,8H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).